2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol

C11H9F2NO2 — CID 117322693

IUPAC2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
SMILESO=C=NC1(c2cc(O)c(F)cc2F)CCC1
InChIInChI=1S/C11H9F2NO2/c12-8-5-9(13)10(16)4-7(8)11(14-6-15)2-1-3-11/h4-5,16H,1-3H2
InChIKeyGPPZBOCXNZIUIN-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.39
Rot. Bonds2

About 2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol

2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol (PubChem CID 117322693) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is 2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol.

Molecular Properties

Compound Name2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
PubChem CID117322693
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Name2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
SMILESO=C=NC1(c2cc(O)c(F)cc2F)CCC1
InChIInChI=1S/C11H9F2NO2/c12-8-5-9(13)10(16)4-7(8)11(14-6-15)2-1-3-11/h4-5,16H,1-3H2
InChIKeyGPPZBOCXNZIUIN-UHFFFAOYSA-N
XLogP2.39
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol
CID 117300925
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
5-fluoro-4-(1-isocyanatocyclopropyl)-2-methylphenol
CID 117295513
3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319095
3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319093
2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol
CID 117311981
2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid
CID 117421153
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456761
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117463295

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol?
The IUPAC name of 2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol (CID 117322693) is 2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol.
What is the SMILES notation for 2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol?
The canonical SMILES for 2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol is O=C=NC1(c2cc(O)c(F)cc2F)CCC1.
What is the InChIKey of 2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol?
The InChIKey is GPPZBOCXNZIUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c12-8-5-9(13)10(16)4-7(8)11(14-6-15)2-1-3-11/h4-5,16H,1-3H2.
What are the key properties of 2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol?
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol has a molecular weight of 225.19 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol is sourced from PubChem (CID 117322693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).